Additional file 1. Elimination thresholds for descriptors, PDB IDs of the excluded structures after frequency analysis, PDB IDs of the crystal structures used in this study (complex + ligand), tables and figures that support the article
Proteins are molecules that flex and bend and perform a multitude of functions in our bodies. Scient...
The design of a chemical entity that potently and selectively binds to a biological target of therap...
Additional file 3: Table S2. Importance and P value of top 10 chemical structure descriptors
Abstract Drug-like ligands obtained from protein–ligand complexes deposited in the Protein Databank ...
In computational structure-based drug design, the scoring functions are the cornerstones to the succ...
<p>Knowledge of the bioactive conformations of small molecules or the ability to predict them with t...
Crystallographic studies of ligands bound to biological macromolecules (proteins and nucleic acids) ...
In this article, we extend the movable type (MT) sampling method to molecular conformational searche...
Additional file 1: Table S1. 10-fold cross-validation results of different machine learning methods ...
Abstract Background Conformational sampling for small molecules plays an essential role in drug disc...
Goal: systematic evaluation of robustness and quality of three small molecule force-fields as gauged...
Knowledge of the bioactive conformations of small molecules or the ability to predict them with theo...
Additional file 9: Table S7. Information of crystal structure used for descriptor generation
The identification of bound conformations, namely, conformations adopted by ligands when binding the...
Ligand data set prepared for the CheckMyBlob study, described in "Automatic recognition of ligands i...
Proteins are molecules that flex and bend and perform a multitude of functions in our bodies. Scient...
The design of a chemical entity that potently and selectively binds to a biological target of therap...
Additional file 3: Table S2. Importance and P value of top 10 chemical structure descriptors
Abstract Drug-like ligands obtained from protein–ligand complexes deposited in the Protein Databank ...
In computational structure-based drug design, the scoring functions are the cornerstones to the succ...
<p>Knowledge of the bioactive conformations of small molecules or the ability to predict them with t...
Crystallographic studies of ligands bound to biological macromolecules (proteins and nucleic acids) ...
In this article, we extend the movable type (MT) sampling method to molecular conformational searche...
Additional file 1: Table S1. 10-fold cross-validation results of different machine learning methods ...
Abstract Background Conformational sampling for small molecules plays an essential role in drug disc...
Goal: systematic evaluation of robustness and quality of three small molecule force-fields as gauged...
Knowledge of the bioactive conformations of small molecules or the ability to predict them with theo...
Additional file 9: Table S7. Information of crystal structure used for descriptor generation
The identification of bound conformations, namely, conformations adopted by ligands when binding the...
Ligand data set prepared for the CheckMyBlob study, described in "Automatic recognition of ligands i...
Proteins are molecules that flex and bend and perform a multitude of functions in our bodies. Scient...
The design of a chemical entity that potently and selectively binds to a biological target of therap...
Additional file 3: Table S2. Importance and P value of top 10 chemical structure descriptors
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